[CP2K:6673] BASIS SET GENERATION

[Rizwan Nabi]

Hi jgh

Thank you for your for your kind reply. 

I ran the calculation of Ru.inp and I got Ru.out also, but how can I get 
basis set from output file, I mean whether I have to use output file as 
basis set for running my calculations?

Or is there any other way to get it from output file generated so far? 

Would you please tell me how can I get following for other atoms?

 &PP_BASIS
      NUM_GTO  6 6 6
      S_EXPONENTS 3.73260507 1.83419039 0.80906390 0.34515101 0.13836655 
0.04967010
      P_EXPONENTS 3.73260507 1.83419039 0.80906390 0.34515101 0.13836655 
0.04967010
      D_EXPONENTS 3.73260507 1.83419039 0.80906390 0.34515101 0.13836655 
0.04967010
     EPS_EIGENVALUE 1.E-14
  &END PP_BASIS
  &POTENTIAL
    PSEUDO_TYPE GTH
    &GTH_POTENTIAL
   1     0    7
    0.61211332     1     5.04489332
   3
    0.64215040     2     4.62556355    -1.80334903
                                        2.32811359
    0.67936654     2     3.23395238    -2.42101064
                                        2.86457842
    0.38059720     2   -15.53165455    13.58045054
                                      -15.39878349
    &END



*and how can we decide CONFINEMENT for different atoms?*

as per given example of Ru they have mentioned following value.

    CONFINEMENT   0.5  22.32  2.0



Your help will be cordially appreciated.

Looking forward for your quick response!

Regards 

Rizwan







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